N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide

C20H20N4O2 — CID 95200827

IUPACN-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide
SMILESC[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)c1nnc2n1CCC2
InChIInChI=1S/C20H20N4O2/c1-14(19-23-22-18-8-5-13-24(18)19)21-20(25)15-9-11-17(12-10-15)26-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyKGMNDDREJSFYQQ-AWEZNQCLSA-N
MW348.41 g/mol
LogP3.51
Rot. Bonds5

About N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide

N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide (PubChem CID 95200827) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide
PubChem CID95200827
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC NameN-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide
SMILESC[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)c1nnc2n1CCC2
InChIInChI=1S/C20H20N4O2/c1-14(19-23-22-18-8-5-13-24(18)19)21-20(25)15-9-11-17(12-10-15)26-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,21,25)/t14-/m0/s1
InChIKeyKGMNDDREJSFYQQ-AWEZNQCLSA-N
XLogP3.51
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 60715577
4-amino-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]benzamide
CID 43698122
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 51079805
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 97089736
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 95155743
N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-3-(methoxymethyl)benzamide
CID 94024418
5-bromo-N-[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]thiophene-3-carboxamide
CID 93318536
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-2-fluoro-3-methylbenzamide
CID 80711198
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-1-(2-fluorophenyl)pyrazole-4-carboxamide
CID 95284464
3-bromo-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-5-methylbenzamide
CID 104852156
N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyridine-2-carboxamide
CID 95130586
6-chloro-N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]pyridine-2-carboxamide
CID 62233467

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide?
The IUPAC name of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide (CID 95200827) is N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide?
The canonical SMILES for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide is C[C@H](NC(=O)c1ccc(Oc2ccccc2)cc1)c1nnc2n1CCC2.
What is the InChIKey of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide?
The InChIKey is KGMNDDREJSFYQQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14(19-23-22-18-8-5-13-24(18)19)21-20(25)15-9-11-17(12-10-15)26-16-6-3-2-4-7-16/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,21,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide?
N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide has a molecular weight of 348.41 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-phenoxybenzamide is sourced from PubChem (CID 95200827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).